GENERAL INFO

Title: 000187762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1228.69844481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1454 1.3404 1.8500 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7333 -131.2897 -140.6913 3.7094 -1.6877 -3.5364

JOB |

Energies

Energy Value Units
SCF Done: -1228.69841899 Eh
Zero-point correction 0.394966 Eh
Thermal correction to Energy 0.417232 Eh
Thermal correction to Enthalpy 0.418176 Eh
Thermal correction to Gibbs Free Energy 0.342623 Eh
Sum of electronic and zero-point Energies -1228.303453 Eh
Sum of electronic and thermal Energies -1228.281187 Eh
Sum of electronic and thermal Enthalpies -1228.280243 Eh
Sum of electronic and thermal Free Energies -1228.355796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8371 1.3578 1.9976 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7484 -128.7825 -140.8353 2.9484 -0.7569 -2.3555

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